Structural, wide band gap half-metallic, and pressure-dependent thermodynamic predictions of Li 2 TMMgO 6 (TM = V, Nb, and Ta) double perovskites.

double perovskite alloys were performed using the WIEN2k program developed by Blaha et al. The electronic calculations were made with GGA-PBE, GGA + mBJ, and GGA + U approximations in the space number 225 and the Fm-3 m symmetry group. The thermodynamic calculations were performed using Gibbs2. In thermodynamic calculations, temperature increases were determined as 100 K and temperature values were increased from 0 to 1200 K.